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[ CAS No. 39827-11-7 ] {[proInfo.proName]}

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Chemical Structure| 39827-11-7
Chemical Structure| 39827-11-7
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Product Details of [ 39827-11-7 ]

CAS No. :39827-11-7 MDL No. :MFCD00051635
Formula : C9H5ClOS Boiling Point : -
Linear Structure Formula :- InChI Key :DNGLRCHMGDDHNC-UHFFFAOYSA-N
M.W :196.65 Pubchem ID :142384
Synonyms :

Safety of [ 39827-11-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39827-11-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 39827-11-7 ]
  • Downstream synthetic route of [ 39827-11-7 ]

[ 39827-11-7 ] Synthesis Path-Upstream   1~5

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  • [ 39827-11-7 ]
YieldReaction ConditionsOperation in experiment
94.9% With thionyl chloride In toluene at 20℃; for 8 h; Reflux Benzo[b]thiophene-2-carbonyl chlorid[0104] Thianaphthene-2-carboxylic acid (356.42 mg, 2 mmol) was suspended in dry toluene (6 mL), thionyl chloride (4.4 mL, 60 mmol) and DMF (0.05 mL) were added at room temperature, and then the mixture was refluxed 8 h.4 The volatiles were removed at reduced pressure gave benzo[b]thiophene-2-carbonyl chloride as a yellow power. Purified by flash chromatography on silica gel, using ethyl acetate/hexane (1 :9) as eluent, give 3 as a white power (393.64 mg, 94.9percent). Spectral data were in accordance with those published.1H-NMR (300 MHz, CDCls): δ 8.31 (s, 1H), 7.04-7.89 (m, 2H), 7.60-7.46 (m, 2H. 13C NMR (300 MHz, CDC13): δ 161.14, 144.07, 138.05, 136.59, 135.89, 128.75, 126.68, 125.66, 122.91.
61% With pyridine; thionyl chloride In tolueneReflux Thionyl chloride (0.81 mL, 11.1 mmol) was added to a solution of benzo[b]thiophene-2-carboxylic acid 3 (0.4 g, 2.24 mmol), in pyridine (0.3 mL, 1.8 mmol) and toluene (15 mL, 14.1 mmol) at reflux. The reaction mixture was quenched in ice water and the toluene evaporated in vacuo. The acid chloride was extracted with distilled DCM (2.x.25 mL, 2.x.10 mL) and the combined organic extracts washed with distilled water (2.x.20 mL) and dried. The solvent was evaporated under reduced pressure to give a brown residue, which was purified using flash chromatography with DCM as the eluent to yield 11a17 (0.27 g, 61percent) as a colourless solid. 1H NMR (CDCl3, 300 MHz): δ 7.50 (m, 2H), 7.91 (m, 2H), 8.27 (s, 1H). 13C NMR: δ 123.1 (C3), 125.9 (C7), 126.9 (C4), 128.9 (C5 and C6), 136.1 (C2), 138.3 (C3a), 144.3 (C7) and 161.9 (CO). MS (CI+), m/z 197, 199 [MH+1, 35Cl, 37Cl].
1.1 g With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; for 1 h; To a 100-mL round-bottom flask was placed a solution of 1-benzothiophene-2-carboxylic acid (1.0 g,5.61 mmol)in DCM (30 mL) followed by the dropwise addition of oxalyl chloride (1.426 g,11.23 mmol) with stirring at 0°C. To the solution was added DMF (0.01 mL) then the reaction was stirred for 1H at a The solvent was removed under reduced pressure affording 1.1 g of 1-benzothiophene-2-carbonyl chloride as a yellow solid.
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  • [ 79-37-8 ]
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Reference: [1] Patent: US2002/45749, 2002, A1,
[2] Patent: US4224330, 1980, A,
  • 3
  • [ 6314-28-9 ]
  • [ 79-37-8 ]
  • [ 80474-99-3 ]
  • [ 39827-11-7 ]
  • [ 112855-75-1 ]
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[2] Patent: EP243173, 1991, B1,
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  • [ 75894-07-4 ]
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  • [ 89673-36-9 ]
Reference: [1] Synthesis, 1983, # 11, p. 932 - 933
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